SQRL trains molecular property models to predict activity differences between similar molecule pairs, improving neural network accuracy in low-data and activity cliff settings.
Pairwise Difference Learning for Classification
1 Pith paper cite this work. Polarity classification is still indexing.
abstract
Pairwise difference learning (PDL) has recently been introduced as a new meta-learning technique for regression. Instead of learning a mapping from instances to outcomes in the standard way, the key idea is to learn a function that takes two instances as input and predicts the difference between the respective outcomes. Given a function of this kind, predictions for a query instance are derived from every training example and then averaged. This paper extends PDL toward the task of classification and proposes a meta-learning technique for inducing a PDL classifier by solving a suitably defined (binary) classification problem on a paired version of the original training data. We analyze the performance of the PDL classifier in a large-scale empirical study and find that it outperforms state-of-the-art methods in terms of prediction performance. Last but not least, we provide an easy-to-use and publicly available implementation of PDL in a Python package.
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Similarity-Quantized Relative Difference Learning for Improved Molecular Activity Prediction
SQRL trains molecular property models to predict activity differences between similar molecule pairs, improving neural network accuracy in low-data and activity cliff settings.